5-(2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-1H-1,2,4-triazole

• ChemBase编号: 429488
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(c3ncn[nH]3)cccc2)C1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ncn1)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C21H18N6O/c28-21(16-9-5-4-8-15(16)20-22-13-23-26-20)27-11-10-18-17(12-27)19(25-24-18)14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,24,25)(H,22,23,26)
• InChIKey: PVMIWYURXNBVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-2H-1,2,4-triazole
• 别名: 3-phenyl-5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 8.120646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7054155
• LogD (pH = 7.4): 2.6329644
• Log P: 2.7065938
• 摩尔折射率: 119.2546 cm^3
• 极化性: 41.508614 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3